NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.191	26.67	A₁	0.9595
3132	3.192	32.42	B₂	0.9595
3132	3.193	32.11	A₁	0.9595
3131	3.194	1.25	A₁	0.9595
3123	3.202	4.958	B₂	0.9595
3115	3.21	0.5342	B₂	0.9595
3112	3.213	6.511	A₁	0.9595
3111	3.214	0.0501	A₁	0.9595
3109	3.216	0.3893	B₂	0.9595
3104	3.222	2.41	B₂	0.9595
3093	3.233	9.136	A₁	0.9595
3093	3.234	31.44	B₂	0.9595
3086	3.24	15.4	A₁	0.9595
3085	3.242	7.383	B₂	0.9595
3077	3.25	0.223	A₁	0.9595
3077	3.25	8.11	B₂	0.9595
3074	3.253	0.1579	A₁	0.9595
3074	3.253	1.694	B₂	0.9595
1576	6.345	79.05	A₁	0.9523
1575	6.351	40.47	B₂	0.9523
1573	6.358	8.209	A₁	0.9523
1566	6.387	71.89	B₂	0.9523
1565	6.391	39.2	A₁	0.9523
1560	6.408	0.5018	A₁	0.9523
1558	6.417	75.69	B₂	0.9523
1550	6.451	284.1	B₂	0.9523
1549	6.456	3.689	A₁	0.9523
1537	6.505	0.1536	B₂	0.9523
1526	6.555	26.61	B₂	0.9523
1514	6.603	33.89	B₂	0.9523
1511	6.617	1.415	A₁	0.9523
1503	6.653	6.141	A₁	0.9523
1489	6.714	5.723	A₁	0.9523
1485	6.735	8.601	B₂	0.9523
1466	6.82	10.57	B₂	0.9523
1456	6.869	2.924	A₁	0.9523
1450	6.898	8.132	B₂	0.9523
1446	6.916	0.955	A₁	0.9523
1438	6.952	4.383	B₂	0.9523
1424	7.022	0.0024	A₁	0.9523
1413	7.075	0.1337	B₂	0.9523
1411	7.085	1.24	A₁	0.9523
1409	7.096	13.44	B₂	0.9523
1385	7.219	0.002	B₂	0.9523
1382	7.235	12.87	A₁	0.9523
1363	7.334	0.0578	A₁	0.9523
1363	7.339	49.11	B₂	0.9523
1348	7.417	0.4471	A₁	0.9523
1341	7.459	2.451	A₁	0.9523
1338	7.472	1.163	B₂	0.9523
1328	7.528	0.2923	A₁	0.9523
1323	7.558	0.6555	A₁	0.9523
1323	7.56	190.3	B₂	0.9523
1317	7.591	58.7	B₂	0.9523
1314	7.609	1.189	A₁	0.9523
1312	7.623	2.169	B₂	0.9523
1302	7.683	31.23	A₁	0.9523
1295	7.72	3.096	B₂	0.9523
1271	7.871	177.1	A₁	0.9523
1268	7.889	0.0033	A₁	0.9523
1267	7.892	138.6	B₂	0.9523
1260	7.937	245.2	A₁	0.9523
1235	8.098	3.073	A₁	0.9523
1232	8.116	46.05	B₂	0.9523
1223	8.178	97.91	A₁	0.9523
1222	8.184	0.0037	B₂	0.9523
1219	8.201	17.89	A₁	0.9523
1205	8.302	0.1813	B₂	0.9523
1201	8.325	19.99	A₁	0.9523
1179	8.482	5.443	B₂	0.9523
1171	8.54	5.876	A₁	0.9523
1165	8.58	0	B₂	0.9523
1159	8.624	28.48	A₁	0.9523
1152	8.68	0.4826	B₂	0.9523
1139	8.782	0.1939	B₂	0.9523
1119	8.935	0.087	A₁	0.9523
1108	9.029	16.22	A₁	0.9523
1094	9.143	3.072	B₂	0.9523
1087	9.201	0.1134	B₂	0.9523
1074	9.313	9.335	A₁	0.9523
1052	9.508	0.0953	A₁	0.9563
1034	9.675	0.8704	B₂	0.9563
1018	9.825	0.4149	A₁	0.9563
995.6	10.04	0	A₂	0.9563
995.2	10.05	0.3666	B₁	0.9563
992.5	10.08	0.3827	B₁	0.9563
987.8	10.12	0	A₂	0.9563
974	10.27	0	A₂	0.9563
973.3	10.27	0.4208	B₁	0.9563
964.9	10.36	0.2476	B₂	0.9563
964.5	10.37	0	A₂	0.9563
949.5	10.53	0.7036	B₂	0.9563
918.7	10.88	0.3284	A₁	0.9563
915.2	10.93	3.549	B₁	0.9563
913.8	10.94	0	A₂	0.9563
908.8	11	0.1464	B₁	0.9563
900	11.11	0	A₂	0.9563
889.3	11.24	1.694	B₂	0.9563
873.6	11.45	0.1224	B₂	0.9563
865	11.56	0.1687	A₁	0.9563
835.1	11.97	0	A₂	0.9563
834.8	11.98	38.04	B₁	0.9563
827.9	12.08	0	A₂	0.9563
827.4	12.09	4.986	A₁	0.9563
825.1	12.12	58	B₁	0.9563
803.1	12.45	96.83	B₁	0.9563
798.5	12.52	1.413	A₁	0.9563
797.8	12.53	0	A₂	0.9563
784.6	12.74	0.6643	B₂	0.9563
781.2	12.8	18.92	B₁	0.9563
761.3	13.14	0	A₂	0.9563
756	13.23	0.0031	A₁	0.9563
754.9	13.25	0	A₂	0.9563
754.7	13.25	46.47	B₁	0.9563
744.6	13.43	0	A₂	0.9563
734.2	13.62	3.109	B₁	0.9563
724	13.81	2.598	B₂	0.9563
721.5	13.86	0.465	B₂	0.9563
699.4	14.3	0	A₂	0.9563
693.8	14.41	20.17	B₁	0.9563
674.9	14.82	0.2632	B₁	0.9563
669.4	14.94	0	A₂	0.9563
667	14.99	1.111	B₂	0.9563
637.5	15.69	0.9995	A₁	0.9563
636.5	15.71	4.515	A₁	0.9563
619.4	16.14	0	A₂	0.9563
610.1	16.39	0.2442	B₂	0.9563
603.1	16.58	0.9208	A₁	0.9563
602.8	16.59	0	A₂	0.9563
594.5	16.82	0.592	B₁	0.9563
589.6	16.96	0	A₂	0.9563
588.4	17	0.0305	B₂	0.9563
578.2	17.3	0.3871	B₂	0.9563
560	17.86	0.0388	B₁	0.9563
549.8	18.19	3.982	B₁	0.9563
540.3	18.51	1.674	A₁	0.9563
538.2	18.58	1.055	B₂	0.9563
529.5	18.88	0.1133	A₁	0.9563
517.7	19.32	0	A₂	0.9563
516.3	19.37	3.028	B₁	0.9563
497.8	20.09	0.1905	B₂	0.9563
494.6	20.22	6.618	B₂	0.9563
478.5	20.9	0.0695	B₁	0.9563
476.8	20.97	0	A₂	0.9563
464.8	21.51	0.5019	A₁	0.9563
463.5	21.57	0	A₂	0.9563
428.3	23.35	3.746	B₂	0.9563
426	23.48	0.7603	B₁	0.9563
413.8	24.17	0.0559	A₁	0.9563
384	26.04	0	A₂	0.9563
371.9	26.89	0.6315	B₂	0.9563
346.1	28.9	1.617	B₁	0.9563
345.3	28.96	0	A₂	0.9563
341	29.32	0.0009	A₁	0.9563
318.8	31.36	0.6604	A₁	0.9563
311	32.15	0	A₂	0.9563
310	32.26	0.1043	B₁	0.9563
276.1	36.22	0.0777	A₁	0.9563
266.4	37.53	0.0051	B₂	0.9563
262.9	38.04	0.0494	B₂	0.9563
253.6	39.43	4.912	B₁	0.9563
238.7	41.89	0	A₂	0.9563
196.4	50.93	2.113	A₁	0.9563
185.8	53.83	0.0014	B₁	0.9563
181.2	55.17	0	A₂	0.9563
172.3	58.04	1.175	B₁	0.9563
162.7	61.48	0	A₂	0.9563
116.3	85.97	0.0047	B₁	0.9563
114.4	87.39	0	A₂	0.9563
91.05	109.8	3.983	B₁	0.9563
54.16	184.6	0.8961	B₁	0.9563
48.76	205.1	0	A₂	0.9563
28.87	346.4	0.0971	B₁	0.9563
21.14	473	0	A₂	0.9563

Vibrations

Note(s):

# becke3lyp/chkbas guess=check geom=check freq symmetry=loose

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A. L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C. W., J., and Allamandola, L. J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS